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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105310

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-1105310
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 4
  • Element list: ['Ti', 'Cr', 'B', 'Ir']
  • Chemical System: B-Cr-Ir-Ti
  • Density: 12.364134667169148
  • Atomic Density: 0.08830490017121667
  • Unit Cell Volume: 203.83919765606814
  • Molar Volume: 6.819713003835025
  • Full Formula: Ti3 Cr3 B6 Ir6
  • Reduced Formula: TiCr(BIr)2
  • Formula Anonymous: ABC2D2
  • Spacegroup Number: 189
  • Spacegroup Symbol: P-62m
  • Crystal System: hexagonal
  • Pointgroup: -62m

Thermodynamics:

  • Final energy: -157.02925669999996
  • Final energy per atom: -8.723847594444443
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.